CID 14984516

Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

Structural Information

Molecular Formula
C9H9F9O2
SMILES
CCOC(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H9F9O2/c1-2-20-5(19)3-4-6(10,11)7(12,13)8(14,15)9(16,17)18/h2-4H2,1H3
InChIKey
MSMPYUBTQHQODZ-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

320.04587 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05315 160.1
[M+Na]+ 343.03509 168.3
[M-H]- 319.03859 149.5
[M+NH4]+ 338.07969 174.0
[M+K]+ 359.00903 166.2
[M+H-H2O]+ 303.04313 149.0
[M+HCOO]- 365.04407 166.8
[M+CH3COO]- 379.05972 206.4
[M+Na-2H]- 341.02054 162.7
[M]+ 320.04532 149.3
[M]- 320.04642 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe